Substituting yttrium by most lanthanides in the emblematic high-temperature cuprate superconductor YBa2Cu3O7-delta (YBCO) does not impact the critical temperature of the material in a significant way. [1] However, Pr-substituted YBCO is a key exception, and the mechanism behind the absence of superconductivity in PrBa2Cu3O7-delta (PBCO) is still subject to active experimental and theoretical investigations. [2]

Recently, the combination of density functional theory (DFT) and cluster dynamical mean-field theory (CDMFT) has been successful in the study of strongly-correlated high-temperature superconductors. This approach, which combines the details of the crystal structure from DFT and the strong correlation effects from CDMFT, has been shown to provide accurate material-specific predictions in the context of multilayer cuprates, enabling direct comparisons with experiments. [3]

Here, we apply the DFT+CDMFT method to the problem of superconductivity suppression in Pr-substituted YBCO. More specifically, we investigate the impact of praseodymium substitution on the yttrium and barium sites of YBCO on the superconducting order parameter. We discuss how applying this approach based on first principles helps us understand the specificity of PBCO beyond what Hubbard model simulations enable.

[1] P. H. Hor et al. Phys. Rev. Lett. 58, 1891 (1987)

[2] J. Yang et al. arXiv:2510.15078 (2025)

[3] B. Bacq-Labreuil et al. Phys. Rev. X 15, 021071 (2025)